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NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

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Tags: Biology, Chemistry, CUDA, GeForce RTX 2080 Ti, Machine learning, Molecular dynamics, Molecular simulation, Neural networks, nVidia, Package

January 23, 2022 by hgpu

CUDAnalyst (CUDA + Analyst)

Towards Feedback-to-Plan Decisions for Self-Evolving LLM Agents in CUDA Kernel Generation

CodegenBench

CodegenBench: Can LLMs Write Efficient Code Across Architectures?

KernelBenchX: A Comprehensive Benchmark for Evaluating LLM-Generated GPU Kernels

KernelBenchX: A Comprehensive Benchmark for Evaluating LLM-Generated GPU Kernels

CUDA Kernel Fusion Benchmarks

Analyzing the Impact of Kernel Fusion on GPU Tensor Operation Performance: A Systematic Performance Study

IntelliKit: Agent-first tooling for AMD hardware

Kerncap: Automated Kernel Extraction and Isolation for AMD GPUs

DITRON: Distributed Compiler based on Triton for Parallel Systems

DITRON: Distributed Multi-level Tiling Compiler for Parallel Tensor Programs

CuTile Benchmark Suite: Performance and Productivity Tradeoffs for GPU Kernel Programming on Blackwell Architecture

Evaluating CUDA Tile for AI Workloads on Hopper and Blackwell GPUs

Device Virtual Machine (DVM)

DVM: Real-Time Kernel Generation for Dynamic AI Models

MegaTrain: Full Precision Training of 100B+ Parameter Large Language Models on a Single GPU

MegaTrain: Full Precision Training of 100B+ Parameter Large Language Models on a Single GPU

Agentic Code Optimization via Compiler-LLM Cooperation

Agentic Code Optimization via Compiler-LLM Cooperation

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